Excitation Energy Research Articles

Influence of Intermolecular Interactions on the Photophysical Properties of Carbazolyl Phosphorescent Molecules

AbstractThe photophysical properties of three carbazolyl phosphorescent molecules with similar structures‐5‐(9H‐carbazole‐9‐group) nicotinitrile (P35N), 5‐(9H‐carbazole‐9‐group) nicotinamide (P35M) and 2‐(9H‐carbazole‐9‐group) isonicotinamide (P25M)‐are investigated theoretically. The influence on luminescence is primarily elucidated through an analysis of geometry, electronic structure, and the dynamic processes occurring within the excited state. Structural analysis indicates that P35M exhibits the most effective luminescence due to minimal structural changes, reduced separation between the electron and hole, and enhanced intermolecular interactions within the crystal. Excited state dynamics and recombination energy analysis indicate that the higher triplet exciton population in the P35M molecule contributes to its long‐lived phosphorescence. Furthermore, the intersystem crossing process for the three molecules is predominantly governed by low‐frequency torsional rotation, while bond stretching vibrations are the primary factor leading to the inactivation of non‐radiative processes. The distinct vibrational channels associated with reverse intersystem crossing and non‐radiative processes present opportunities for further enhancement of the phosphorescent characteristics of these molecules.

Gas-Phase Reactivity of Actinides Monocations with NH3: ICP-MS Experiments Combined with a DFT Study.

The reactivity of actinide monocations (Th+, U+, Np+, Pu+, Am+, and Cm+) with NH3 gas was studied in the reaction cell of an inductively coupled plasma-mass spectrometer (ICP-MS). Only Th+, U+, Np+, and Cm+ react completely with NH3 to form AnNH+, contrary to Pu+ and Am+. Differences in reactivity are found between U+/Pu+, Pu+/Cm+, and Am+/Cm+, which could resolve isobaric interferences in ICP-MS. DFT calculations were performed across the first half of the actinide series. The calculated reaction energy between An+ and NH3 reproduces the experimental trends in reactivity with Th+ > Pa+ > U+ > Np+ > Ac+ > Cm+ > Pu+ > Am+. The reaction path involves the initial formation of an AnNH3+ adduct followed by N-H bond insertion with the formation of HAnNH2+ and H2AnNH+ intermediate species and subsequent H2 loss. The trend in reactivity across the actinides is largely due to the first energy barrier and formation of the HAnNH2+ intermediate species. This limiting step is energetically unfavorable for the Pu+ and Am+ cations. For these cations, the excitation energy required to achieve a reactive configuration with two non-f electrons available for bonding is too high.

Shannon Wavelet‐Based Approximation Scheme for Information Entropy Integrals in Confined Domain

ABSTRACTIn this work, the author attempted to develop a Shannon wavelet‐based numerical scheme to approximate the information entropies in both configuration and momentum space corresponding to the ground and adjacent excited energy states of one‐dimensional Schrödinger equation appearing in non‐relativistic quantum mechanics. The development of this scheme is based on the judicious use of sinc scale functions as an approximation basis and a suitable numerical quadrature to approximate entropies in position and momentum spaces. Priori and posteriori errors appearing in the approximations of wave functions and entropy integrals have been discussed. The scheme (coded in Python) has been subsequently exercised for various exactly solvable and quasi‐exactly solvable non‐relativistic quantum mechanical models in confined domain.

Harvesting both wind energy and vibration energy by a zigzag structure with hybrid magnetic and piezoelectric effects

In practical environments, wind energy and vibration energy often coexist. Considering this, we introduce a new energy harvester designed to concurrently harness wind energy and vibration energy by integrating magnetic and piezoelectric effects. This harvester is composed of a zigzag structure and a bluff body. The bluff body is designed to execute galloping under incoming fluid flow and produce outputs, while the zigzag bi-stable structure can harness the energy of base excitation effectively. The introduction of magnetic interaction leads tothe softening-spring characteristic, which is verified by the nonlinear analysis. This softening-spring nonlinearity canenhance the working frequency range of the harvester. The results obtained from the numerical simulations indicate that the interaction of base excitation and wind flow can significantly improve the non-resonance region output. Corresponding validation experiments are carried out. The results are in good agreement with the numerical ones. Under stochastic excitations, the output power obtained from the hybrid scenario can reach 73.04 μW, representing a 16 % increase compared to the pure base excitation scenario.

Study on the influence of high permeability magnetic iron on energy consumption reduction in high gradient magnetic separator

The green processing of weakly magnetic iron ore is inseparable from high-intensity and high-gradient magnetic separator (HGMS), which is one of the most energy-intensive magnetic separation equipment. Iron (Fe) armor serves as the key primary structure for enhancing magnetic field conduction efficiency within the magnetic system. The order of magnetic properties of commonly used magnetic yoke materials is: ordinary carbon structural steel < Q235 steel < DT4 electrical pure iron. But the utilization cost of DT4 electrical pure iron is the highest, especially the magnetic properties of DT4C super electrical pure iron are unstable and the yield is low. On the basis of ordinary pure iron materials, this article has developed a new type of 411 pure iron (411) upon controlling the levels of harmful elements, while increasing the concentration of beneficial elements.intensity Furthermore, through the utilization of magnetic field simulation software, the impact of 411 on the background magnetic field intensity of HGMS was analyzed. The results indicated that the newly developed 411 pure Fe exhibited a coercivity of 24.07 A/m, a saturation magnetization intensity of ∼ 1.69 T, a maximum relative magnetic permeability of 24.38 × 10-3H/m, demonstrating superior magnetic properties in comparison with Q235 and DT4C. When using 411 pure iron as the magnetic yoke material, the background magnetic field intensity of the HGMS can be increased by 6.85 % − 14.64 % compared with using DT4C super pure iron under the same excitation current conditions. The magnetic yoke with better magnetic conductivity will enhance the magnetic field utilization efficiency of the magnetic system, a reduce the excitation energy consumption, and improve the sorting performance of HGMS.

Ultra-Narrowband Circularly Polarized Luminescence from Multiple 1,4-Azaborine-Embedded Helical Nanographenes.

In this manuscript we present a strategy to achieve ultranarrowband circularly polarized luminescence (CPL) from multiple 1,4-azaborine-embedded helical nanographenes. The impact of number and position of boron and nitrogen atoms in the rigid core of the molecule on optical properties─including absorption and emission maxima, photoluminescence quantum yield, Stokes shift, excited singlet-triplet energy gap and full width at half-maximum (fwhm) for CPL and fluorescence─was investigated. The molecules reported here exhibits ultranarrowband fluorescence (fwhm 16-17.5 nm in toluene) and CPL (fwhm 18-19 nm in toluene). To the best of our knowledge, this is among the narrowest CPL for any organic molecule reported to date. Quantum chemical calculations, including computed CPL spectra involving vibronic contributions, provide valuable insights for future molecular design aimed at achieving narrowband CPL.

Quantum Simulations of Radiation Damage in a Molecular Polyethylene Analog.

An atomic-level understanding of radiation-induced damage in simple polymers like polyethylene is essential for determining how these chemical changes can alter the physical and mechanical properties of important technological materials such as plastics. Ensembles of quantum simulations of radiation damage in a polyethylene analog are performed using the Density Functional Tight Binding method to help bind its radiolysis and subsequent degradation as a function of radiation dose. Chemical degradation products are categorized with a graph theory approach, and occurrence rates of unsaturated carbon bond formation, crosslinking, cycle formation, chain scission reactions, and out-gassing products are computed. Statistical correlations between product pairs show significant correlations between chain scission reactions, unsaturated carbon bond formation, and out-gassing products, though these correlations decrease with increasing atom recoil energy. The results present relatively simple chemical descriptors as possible indications of network rearrangements in the middle range of excitation energies. Ultimately, the work provides a computational framework for determining the coupling between nonequilibrium chemistry in polymers and potential changes to macro-scale properties that can aid in the interpretation of future radiation damage experiments on plasticmaterials.

Quantum chemical calculations and molecular docking studies of 5-amino-3-(2,5-dimethoxyphenyl)-1-isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile

Abstract The five-membered heterocycle pyrazole has two nitrogen atoms next to each other. Natural items and pharmaceuticals using pyrazole as the nucleus have demonstrated a wide range of biological activity. Medications with pyrazole cores may have better pharmacokinetics and pharmacological effects than medicines with similar heterocyclic rings. This is because the pyrazole core has unique physicochemical properties. In this study, 5-amino-3-(2,5-dimethoxyphenyl)-1-isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile is synthesized and characterized by means of spectrum and quantum chemical techniques. Using UV–vis absorption technique, Fourier transform infrared (FT-IR), and Fourier transform Raman (FT-Raman) techniques, the spectroscopic properties were examined. There were two regions visible in the experimental Raman as well as infrared spectra: 4,000–400 cm−1 along with 4,000–100 cm−1. The ideal molecular shape, vibrational frequencies, infrared intensity levels, and scattering from Raman were all assessed using density functional theory. The 13C (carbon) and 1H (proton) chemical shifts of the molecule were determined using nuclear magnetic resonance (NMR). The TD-DFT scheme was utilized to figure out speculative ultraviolet values and compare them to oscillator strength, electron excitation energies, and spectrum data from experiments. It is evident from the predicted HOMO-LUMO band separation energies that the transmission of charge takes place within a molecule’s structure. The chemical reactivity of the molecule has been calculated along with other global descriptive properties. Scientists investigated how charges move and the density of electrons inside a molecule using NBO analysis of the chemical they were studying. After examining the molecular electrostatic potential (MEP), a 3D picture was created that shows the compound’s nucleophilic and electrophilic areas. In addition to meeting all pertinent pharmacokinetic requirements, 5-amino-3-(2,5-dimethoxyphenyl)-1-isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile is also readily absorbed by the gastrointestinal system. Additionally, the chemical that was synthesized had a positive interaction with the target proteins of treatments for viruses, asthma, and heart failure, as shown by molecular docking.

Near-Infrared Room-Temperature Phosphorescence from Monocyclic Luminophores.

Compact luminophores with long emission wavelengths have aroused considerable theoretical and practical interest. Organics with room-temperature phosphorescence (RTP) are also desirable for their longer lifetimes and larger Stokes shifts than fluorescence. Utilizing the low electronic transition energy intrinsic to thiocarbonyl compounds, electron-withdrawing groups were attached to the 4H-pyran-4-thione core to further lower the excited state energies. The resulting mini-phosphors were doped into suitable polymer matrices. These purely organic, amorphous materials emitted near-infrared (NIR) RTP. Having a molar mass of only 162 g·mol-1, one of the phosphors emitted RTP that peaked at 750 nm, with a very large Stokes shift of 15485 cm-1 (403 nm). Thanks to the good processability of the polymer film, light-emitting diodes (LEDs) with NIR emission were easily fabricated by coating doped polymer on ultraviolet LEDs. This work provides an intriguing strategy to achieve NIR RTP using compact luminophores.

Near‐Infrared Room‐Temperature Phosphorescence from Monocyclic Luminophores

Compact luminophores with long emission wavelengths have aroused considerable theoretical and practical interest. Organics with room‐temperature phosphorescence (RTP) are also desirable for their longer lifetimes and larger Stokes shifts than fluorescence. Utilizing the low electronic transition energy intrinsic to thiocarbonyl compounds, electron‐withdrawing groups were attached to the 4H‐pyran‐4‐thione core to further lower the excited state energies. The resulting mini‐phosphors were doped into suitable polymer matrices. These purely organic, amorphous materials emitted near‐infrared (NIR) RTP. Having a molar mass of only 162 g·mol‐1, one of the phosphors emitted RTP that peaked at 750 nm, with a very large Stokes shift of 15485 cm‐1 (403 nm). Thanks to the good processability of the polymer film, light‐emitting diodes (LEDs) with NIR emission were easily fabricated by coating doped polymer on ultraviolet LEDs. This work provides an intriguing strategy to achieve NIR RTP using compact luminophores.

Polariton-assisted incoherent to coherent excitation energy transfer between colloidal nanocrystal quantum dots.

We explore the dynamics of energy transfer between two nanocrystal quantum dots placed within an optical microcavity. By adjusting the coupling strength between the cavity photon mode and the quantum dots, we have the capacity to fine-tune the effective coupling between the donor and acceptor. Introducing a non-adiabatic parameter, γ, governed by the coupling to the cavity mode, we demonstrate the system's capability to shift from the overdamped Förster regime (γ ≪ 1) to an underdamped coherent regime (γ ≫ 1). In the latter regime, characterized by swift energy transfer rates, the dynamics are influenced by decoherence time. To illustrate this, we study the exciton energy transfer dynamics between two closely positioned CdSe/CdS core/shell quantum dots with sizes and separations relevant to experimental conditions. Employing an atomistic approach, we calculate the excitonic level arrangement, exciton-phonon interactions, and transition dipole moments of the quantum dots within the microcavity. These parameters are then utilized to define a model Hamiltonian. Subsequently, we apply a generalized non-Markovian quantum Redfield equation to delineate the dynamics within the polaritonic framework.

Ground and Excited Electronic Structure Analysis of FeH with Correlated Wave Function Theory and Density Functional Approximations.

FeH is one of the most challenging diatomic molecules to study under electronic structure theory. Here, we have successfully studied 22 electronic states of FeH using ab initio multireference configuration interaction (MRCI), Davidson-corrected MRCI (MRCI+Q), and coupled cluster singles, doubles, and perturbative triples [CCSD(T)] levels of theory. We report their potential energy curves (PECs), excitation energies, dissociation energies, equilibrium electronic configurations, and a series of spectroscopic constants with the use of augmented triple-ζ, quadruple-ζ, and quintuple-ζ quality correlation consistent basis sets. The scalar relativistic effects and active space and core electron correlation contribution on the properties of FeH are also explored. The use of a large CASSCF active space that includes 4s, 4p, 3d, and 4d orbitals of Fe and the 1s of H is critical for producing accurate full PECs with proper dissociations and predicting the exact order of the electronic states. Our findings are in harmony with the experimental results available in the literature and will serve as reference values for future studies of FeH. Furthermore, with the use of PECs, the total internal partition function sum (TIPS) of FeH was calculated across a range of temperatures. Finally, we exploited the single-reference nature of the a6Δ of FeH and its ionized product FeH+ (X5Δ) to evaluate the associated density functional theory (DFT) errors on their dissociation energies and spectroscopic parameters.

Optical and Amplified Spontaneous Emission Properties of 4H-Pyran-4-Ylidene-2-Cyanoacetate Fragment Containing 2-Cyanoacetic Acid Derivative in PVK, PSU, or PS Matrix

Organic solid-state lasers are highly promising devices known for their low-cost fabrication processes and compact sizes and the tunability of their emission spectrum. These lasers are in high demand across various industries including biomedicine, sensors, communications, spectroscopy, and military applications. A key requirement for light-emitting materials used in a light-amplifying medium is a low threshold value of the excitation energy of the amplified spontaneous emission (ASE). A newly synthesized non-symmetric red-light-emitting laser dye, Ethyl 2-(2-(4-(bis(2-(trityloxy)ethyl)amino)styryl)-6-tert butyl-4H-pyran-4-ylidene)-2-cyanoacetate (KTB), has shown great promise in meeting this requirement. KTB, with its attached bulky trityloxyethyl groups, has the ability to form amorphous thin films from a solution using a wet-casting method. Recent experiments have demonstrated that KTB exhibits a low ASE threshold value. This study focused on investigating the optical and amplified spontaneous emission properties of KTB in poly(N-vinylcarbazole) (PVK), polysulfone (PSU), and polystyrene (PS) matrices at various concentrations. The results showed that as the concentration of the dye increased, a redshift of the photoluminescence and ASE spectra occurred due to the solid-state solvation effect. The lowest ASE threshold value of 9 µJ/cm2 was achieved with a 20 wt% concentration of KTB in a PVK matrix, making it one of the lowest excitation threshold energies reported to date.

Optical Gaps of Ionic Materials from GW/BSE-in-DFT and CC2-in-DFT.

This work presents a density functional theory (DFT)-based embedding technique for the calculation of optical gaps in ionic solids. The approach partitions the supercell of the ionic solid and embeds a small molecule-like cluster in a periodic environment using a cluster-in-periodic embedding method. The environment is treated with DFT, and its influence on the cluster is captured by a DFT-based embedding potential. The optical gap is estimated as the lowest singlet excitation energy of the embedded cluster, obtained using a wave function theory method: second-order approximate coupled-cluster singles and doubles (CC2), and a many-body perturbation theory method: GW approximation combined with the Bethe-Salpeter equation (GW/BSE). The calculated excitation energies are benchmarked against the periodic GW/BSE values, equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) results, and experiments. Both CC2-in-DFT and GW/BSE-in-DFT deliver excitation energies that are in good agreement with experimental values for several ionic solids (MgO, CaO, LiF, NaF, KF, and LiCl) while incurring negligible computational costs. Notably, GW/BSE-in-DFT exhibits remarkable accuracy with a mean absolute error (MAE) of just 0.38 eV with respect to experiments, demonstrating the effectiveness of the embedding strategy. In addition, the versatility of the method is highlighted by investigating the optical gap of a 2D MgCl2 system and the excitation energy of an oxygen vacancy in MgO, with results in good agreement with reported values.

A Comprehensive Multireference Study of Excited-State Ni-Br Bond Homolysis in (dtbbpy)NiII(aryl)(Br).

The mechanism of visible light-driven Ni-C(aryl) bond homolysis in (2,2'-bipyridine)NiII(aryl)(halide) complexes, which play a crucial role in metallaphotoredox catalysis for cross-coupling reactions, has been well studied. Differently, the theoretical understanding of Ni-halide bond homolysis remains limited. In this study, we introduce a novel electronic structural framework to elucidate the mechanisms underlying photoinduced Ni-Br bond rupture in the (dtbbpy)NiII(aryl)(Br) complex. Using multireference ab initio calculations, we characterized the excited state potential energy surfaces corresponding to metal-to-ligand charge transfer (MLCT) and ligand-to-metal charge transfer (LMCT). Our calculations reveal that the Ni-Br dissociation, triggered by an external photocatalyst, begins with the promotion of Ni(II) to a 1MLCT excited state. This state undergoes intersystem crossing with repulsive triplet surfaces corresponding to the 3MLCT and Br-to-Ni 3LMCT states, resulting in Ni-Br bond breaking via the Dexter energy transfer mechanism. In the absence of a photocatalyst, the photoexcited Ni(II) favors Ni-C(aryl) homolysis, whereas the presence of a photocatalyst promotes Ni-Br dissociation. The Ni(III) species, resulting from the oxidation of Ni(II) by the photocatalyst, was found to be unproductive toward Ni-Br or Ni-C(aryl) activation.

Sergeant-and-Soldier Effect in an Organic Room-Temperature Phosphorescent Host-Guest System.

Host-guest systems have emerged as an efficient strategy for promoting organic room temperature phosphorescence (RTP). Despite the advantages of doping guest molecules into a host matrix, the complexity of these systems and the lack of techniques to visualize host-guest interactions at the molecular scale pose significant challenges in understanding the underlying mechanisms. Here, a novel host-guest RTP system is developed by incorporating low concentrations (1-10 mol%) of TPP-4C-BI (guest) into crystalline TPP-4C-Cz (host). Utilizing structural isomerism, the guest molecules are regularly incorporated into the host crystal lattice, resulting in phosphorescence quantum yields almost ten times higher than the pure compounds. The system enabled resolution of the molecular packing of the single crystal through X-ray diffraction, providing unprecedented visualization of host-guest interactions. A "sergeant-and-soldier" effect, where the minority dopant molecules (sergeants) significantly influence the packing arrangement of the host molecules (soldiers), enhances RTP is identified. Further analyses revealed that due to the host molecule's inefficient phosphorescence pathway, its long-lived dark triplets are channeled to the guest via triplet-triplet energy transfer (TTET), allowing the excited energy to radiatively decay more efficiently. These insights advance the understanding of RTP mechanisms and offer practical implications for designing high-efficiency phosphorescent materials.

Spectral broadening and vibronic dynamics of the S2 state of canthaxanthin in the orange carotenoid protein

We have performed a series of broadband multidimensional electronic spectroscopy experiments to probe the electronic and vibrational dynamics of the canthaxanthin chromophore of the Orange Carotenoid Protein (OCP) from Synechocystis sp. PCC 6803 in its photoactivated red state, OCPR. Cross-peaks observed below the diagonal of the two-dimensional electronic spectrum indicate that absorption transitions prepare the bright S2 state of the ketocarotenoid canthaxanthin near to a sequence of conical intersections, allowing passage to the dark S1 state via the Sx intermediate in &amp;lt;50 fs. Rapid damping of excited-state coherent wavepacket motions suggests that the branching coordinates of the conical intersections include out-of-plane deformation and C=C stretching coordinates of the π-conjugated isoprenoid backbone. The unusual proximity of the Franck–Condon S2 state structure to the conical intersections with Sx and S1 suggests that the protein surroundings of canthaxanthin prepare it to function as an excitation energy trap in the OCPR–phycobilisome complex. Numerical simulations using the multimode Brownian oscillator model demonstrate that the ground-state absorption spectrum of OCPR overlaps with the fluorescence emission spectrum of allophycocyanin due to spectral broadening derived especially from the intramolecular motions of the canthaxanthin chromophore in its binding site.

Multimode Luminescence Tailoring in PMA4Na(In,Sb)Cl8 Organic–inorganic Hybrid Metal Halide via Rigid Benzene Ring Induced Local Lattice Distortion

AbstractLow dimensional organic‐inorganic hybrid metal halide materials have attracted extensive attention due to their superior optoelectronic properties. However, low photoluminescence quantum yields (PLQYs) caused by parity‐forbidden transition hinder their further application in optoelectronic devices. Herein, a novel yellow‐emitting PMA4Na(In,Sb)Cl8 (C7H10N+, PMA+) low‐dimensional OIMHs single crystal with a PLQY as high as 88 % was successfully designed and synthesized, originating from the fact that the doping of Sb3+ effectively relaxes the parity‐forbidden transition by strong spin‐orbit (SO) coupling and Jahn‐Teller (JT) interaction. The as‐prepared crystal shows an efficient dual emission peaking 495 and 560 nm at low temperature, which are ascribed to different levels of 3P1→1S0 transitions of Sb3+ in [SbCl6]3− octahedral caused by JT deformation. Moreover, wide‐range luminescence tailoring from cyan to orange can be achieved through adjusting excitation energy and temperature because of flexible [SbCl6]3− octahedral in the PNIC lattice. Based on a relative stiff lattice environment, the 560 nm yellow emission under 350 nm light excitation exhibits abnormal anti‐thermal quenching from 8 to 400 K owing to the suppression of non‐radiative transition. The multimode luminescence regulation enriches PMA4Na(In,Sb)Cl8 great potential in the field of optoelectronics such as temperature sensing, low temperature anti‐counterfeiting and WLED applications.

Application of the surrogate reaction ratio method to measure the (n,xp) cross sections for nuclei with A ≈ 50−60

Abstract We explore the applicability of the surrogate reaction ratio method for determining (n,xp) cross sections, where an incoming neutron induces the emission of at least one proton from a nuclear target with a mass range of A ≈ 50−60. These cross sections are relevant for advanced nuclear technologies. Our findings reveal that, under specific conditions, the surrogate reaction ratio method can yield reliable (n,xp) cross sections, similar to its success in determining (n,f) cross sections in actinides. However, not all surrogate reaction pairs meet these conditions across the entire excitation energy range, necessitating careful application of the surrogate reaction ratio method for determining (n,xp) cross sections.

Identification of High-Photosynthetic-Efficiency Wheat Varieties Based on Multi-Source Remote Sensing from UAVs

Breeding high-photosynthetic-efficiency wheat varieties is a crucial link in safeguarding national food security. Traditional identification methods necessitate laborious on-site observation and measurement, consuming time and effort. Leveraging unmanned aerial vehicle (UAV) remote sensing technology to forecast photosynthetic indices opens up the potential for swiftly discerning high-photosynthetic-efficiency wheat varieties. The objective of this research is to develop a multi-stage predictive model encompassing nine photosynthetic indicators at the field scale for wheat breeding. These indices include soil and plant analyzer development (SPAD), leaf area index (LAI), net photosynthetic rate (Pn), transpiration rate (Tr), intercellular CO2 concentration (Ci), stomatal conductance (Gsw), photochemical quantum efficiency (PhiPS2), PSII reaction center excitation energy capture efficiency (Fv’/Fm’), and photochemical quenching coefficient (qP). The ultimate goal is to differentiate high-photosynthetic-efficiency wheat varieties through model-based predictions. This research gathered red, green, and blue spectrum (RGB) and multispectral (MS) images of eleven wheat varieties at the stages of jointing, heading, flowering, and filling. Vegetation indices (VIs) and texture features (TFs) were extracted as input variables. Three machine learning regression models (Support Vector Machine Regression (SVR), Random Forest (RF), and BP Neural Network (BPNN)) were employed to construct predictive models for nine photosynthetic indices across multiple growth stages. Furthermore, the research conducted principal component analysis (PCA) and membership function analysis on the predicted values of the optimal models for each indicator, established a comprehensive evaluation index for high photosynthetic efficiency, and employed cluster analysis to screen the test materials. The cluster analysis categorized the eleven varieties into three groups, with SH06144 and Yannong 188 demonstrating higher photosynthetic efficiency. The moderately efficient group comprises Liangxing 19, SH05604, SH06085, Chaomai 777, SH05292, Jimai 22, and Guigu 820, totaling seven varieties. Xinmai 916 and Jinong 114 fall into the category of lower photosynthetic efficiency, aligning closely with the results of the clustering analysis based on actual measurements. The findings suggest that employing UAV-based multi-source remote sensing technology to identify wheat varieties with high photosynthetic efficiency is feasible. The study results provide a theoretical basis for winter wheat phenotypic monitoring at the breeding field scale using UAV-based multi-source remote sensing, offering valuable insights for the advancement of smart breeding practices for high-photosynthetic-efficiency wheat varieties.